2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline

C56H48N2 — CID 171419215

About 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline

2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 171419215) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline
• PubChem CID: 171419215
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline
• SMILES: CC(C)(C)c1ccc2ccc3c(-c4cccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)c4)cc(C(C)(C)C)nc3c2n1
• InChI: InChI=1S/C56H48N2/c1-55(2,3)48-33-31-41-30-32-44-45(36-49(56(4,5)6)58-54(44)53(41)57-48)42-28-19-29-43(34-42)47-35-46(37-20-11-7-12-21-37)50(38-22-13-8-14-23-38)52(40-26-17-10-18-27-40)51(47)39-24-15-9-16-25-39/h7-36H,1-6H3
• InChIKey: PPHWFHLAJODCDC-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline (CID 171419215) is 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline is CC(C)(C)c1ccc2ccc3c(-c4cccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)c4)cc(C(C)(C)C)nc3c2n1.

What is the InChIKey of 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline?

The InChIKey is PPHWFHLAJODCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-55(2,3)48-33-31-41-30-32-44-45(36-49(56(4,5)6)58-54(44)53(41)57-48)42-28-19-29-43(34-42)47-35-46(37-20-11-7-12-21-37)50(38-22-13-8-14-23-38)52(40-26-17-10-18-27-40)51(47)39-24-15-9-16-25-39/h7-36H,1-6H3.

What are the key properties of 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline?

2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 749.01 g/mol, XLogP of 15.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171419215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).